4,4-dimethyl-7-methylidene-1H-1,3-diazepine

C8H12N2 — CID 123387213

IUPAC4,4-dimethyl-7-methylidene-1H-1,3-diazepine
SMILESC=C1C=CC(C)(C)N=CN1
InChIInChI=1S/C8H12N2/c1-7-4-5-8(2,3)10-6-9-7/h4-6H,1H2,2-3H3,(H,9,10)
InChIKeyXWHHRAJNCQVNSP-UHFFFAOYSA-N
MW136.20 g/mol
LogP1.47
Rot. Bonds

About 4,4-dimethyl-7-methylidene-1H-1,3-diazepine

4,4-dimethyl-7-methylidene-1H-1,3-diazepine (PubChem CID 123387213) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 4,4-dimethyl-7-methylidene-1H-1,3-diazepine.

Molecular Properties

Compound Name4,4-dimethyl-7-methylidene-1H-1,3-diazepine
PubChem CID123387213
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name4,4-dimethyl-7-methylidene-1H-1,3-diazepine
SMILESC=C1C=CC(C)(C)N=CN1
InChIInChI=1S/C8H12N2/c1-7-4-5-8(2,3)10-6-9-7/h4-6H,1H2,2-3H3,(H,9,10)
InChIKeyXWHHRAJNCQVNSP-UHFFFAOYSA-N
XLogP1.47
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

InChI=1/C7H12N2/c1-6-4-7(2,3)9-5-8-6/h4-5H,1-3H3,(H,8,9
CID 5324921
1H-Cyclohepta[d]pyrimidine
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5-[(Z)-but-1-enyl]-6-methyl-1,4-dihydropyrimidine
CID 89336052
8-Methyl-3,7-dihydrocyclohepta[d]imidazole
CID 91065909
3,7-Dihydrocyclohepta[d]imidazole
CID 91179014
6-Cyclohepta-1,6-dien-1-yl-1,4-dihydropyrimidin-4-amine
CID 117792001
5-Methyl-1,5-dihydrocyclohepta[d]imidazole
CID 122463259
5,5-dimethyl-1H-cyclohepta[d]imidazole
CID 123139076
5-[(1E,3E)-2,3-dimethylhexa-1,3,5-trienyl]-6-methyl-1,4-dihydropyrimidin-4-amine
CID 123303165
N-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-N'-methylmethanimidamide
CID 123434689
N'-methyl-N-(3-methylidenehexa-1,4-dien-2-yl)methanimidamide
CID 123441819
10-methylidene-4,5-dihydro-1H-1,3-diazecine
CID 123465078

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-7-methylidene-1H-1,3-diazepine?
The IUPAC name of 4,4-dimethyl-7-methylidene-1H-1,3-diazepine (CID 123387213) is 4,4-dimethyl-7-methylidene-1H-1,3-diazepine.
What is the SMILES notation for 4,4-dimethyl-7-methylidene-1H-1,3-diazepine?
The canonical SMILES for 4,4-dimethyl-7-methylidene-1H-1,3-diazepine is C=C1C=CC(C)(C)N=CN1.
What is the InChIKey of 4,4-dimethyl-7-methylidene-1H-1,3-diazepine?
The InChIKey is XWHHRAJNCQVNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-7-4-5-8(2,3)10-6-9-7/h4-6H,1H2,2-3H3,(H,9,10).
What are the key properties of 4,4-dimethyl-7-methylidene-1H-1,3-diazepine?
4,4-dimethyl-7-methylidene-1H-1,3-diazepine has a molecular weight of 136.20 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-7-methylidene-1H-1,3-diazepine is sourced from PubChem (CID 123387213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).